4-[4-(morpholin-4-ylmethyl)phenoxy]butyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride

C23H39ClN2O4 — CID 52911738

IUPAC4-[4-(morpholin-4-ylmethyl)phenoxy]butyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCC(C)CC(CN)CC(=O)OCCCCOc1ccc(CN2CCOCC2)cc1.Cl
InChIInChI=1S/C23H38N2O4.ClH/c1-19(2)15-21(17-24)16-23(26)29-12-4-3-11-28-22-7-5-20(6-8-22)18-25-9-13-27-14-10-25;/h5-8,19,21H,3-4,9-18,24H2,1-2H3;1H
InChIKeyWJCJPCHYFLOOGZ-UHFFFAOYSA-N
MW443.03 g/mol
LogP3.65
Rot. Bonds13

About 4-[4-(morpholin-4-ylmethyl)phenoxy]butyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride

4-[4-(morpholin-4-ylmethyl)phenoxy]butyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride (PubChem CID 52911738) has the molecular formula C23H39ClN2O4 and a molecular weight of 443.03 g/mol. Its IUPAC name is 4-[4-(morpholin-4-ylmethyl)phenoxy]butyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride.

Molecular Properties

Compound Name4-[4-(morpholin-4-ylmethyl)phenoxy]butyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride
PubChem CID52911738
Molecular FormulaC23H39ClN2O4
Molecular Weight443.03 g/mol
Exact Mass442.26
IUPAC Name4-[4-(morpholin-4-ylmethyl)phenoxy]butyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCC(C)CC(CN)CC(=O)OCCCCOc1ccc(CN2CCOCC2)cc1.Cl
InChIInChI=1S/C23H38N2O4.ClH/c1-19(2)15-21(17-24)16-23(26)29-12-4-3-11-28-22-7-5-20(6-8-22)18-25-9-13-27-14-10-25;/h5-8,19,21H,3-4,9-18,24H2,1-2H3;1H
InChIKeyWJCJPCHYFLOOGZ-UHFFFAOYSA-N
XLogP3.65
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.03
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(morpholin-4-ylmethyl)phenoxy]butyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The IUPAC name of 4-[4-(morpholin-4-ylmethyl)phenoxy]butyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride (CID 52911738) is 4-[4-(morpholin-4-ylmethyl)phenoxy]butyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride.
What is the SMILES notation for 4-[4-(morpholin-4-ylmethyl)phenoxy]butyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The canonical SMILES for 4-[4-(morpholin-4-ylmethyl)phenoxy]butyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride is CC(C)CC(CN)CC(=O)OCCCCOc1ccc(CN2CCOCC2)cc1.Cl.
What is the InChIKey of 4-[4-(morpholin-4-ylmethyl)phenoxy]butyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The InChIKey is WJCJPCHYFLOOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O4.ClH/c1-19(2)15-21(17-24)16-23(26)29-12-4-3-11-28-22-7-5-20(6-8-22)18-25-9-13-27-14-10-25;/h5-8,19,21H,3-4,9-18,24H2,1-2H3;1H.
What are the key properties of 4-[4-(morpholin-4-ylmethyl)phenoxy]butyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride?
4-[4-(morpholin-4-ylmethyl)phenoxy]butyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride has a molecular weight of 443.03 g/mol, XLogP of 3.65, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(morpholin-4-ylmethyl)phenoxy]butyl 3-(aminomethyl)-5-methylhexanoate;hydrochloride is sourced from PubChem (CID 52911738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).